(2S)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]-2-phenylacetic acid

• ChemBase编号: 205492
• 分子式: C24H19NO6
• 平均质量: 417.41076
• 单一同位素质量: 417.12123733
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)c1ccccc1)cccc3
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C24H19NO6/c1-14-19(12-11-17-16-9-5-6-10-18(16)24(29)31-22(14)17)30-13-20(26)25-21(23(27)28)15-7-3-2-4-8-15/h2-12,21H,13H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
• InChIKey: OSSLOCNLYPTMCR-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]-2-phenylacetic acid
• IUPAC传统名: (S)-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido](phenyl)acetic acid

登记号

• PubChem SID: 164261402
• PubChem CID: 1773477

理论计算性质

• Acid pKa: 3.4737728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5733324
• LogD (pH = 7.4): 0.20714697
• Log P: 3.590207
• 摩尔折射率: 111.6895 cm^3
• 极化性: 44.22436 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds